ethyl 3-hydroxy-4-phenylmethoxybutanoate

C13H18O4 — CID 561536

IUPACethyl 3-hydroxy-4-phenylmethoxybutanoate
SMILESCCOC(=O)CC(O)COCc1ccccc1
InChIInChI=1S/C13H18O4/c1-2-17-13(15)8-12(14)10-16-9-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3
InChIKeyHMHGAAZSPNXMCQ-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.52
Rot. Bonds7

About ethyl 3-hydroxy-4-phenylmethoxybutanoate

ethyl 3-hydroxy-4-phenylmethoxybutanoate (PubChem CID 561536) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-phenylmethoxybutanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-phenylmethoxybutanoate
PubChem CID561536
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 3-hydroxy-4-phenylmethoxybutanoate
SMILESCCOC(=O)CC(O)COCc1ccccc1
InChIInChI=1S/C13H18O4/c1-2-17-13(15)8-12(14)10-16-9-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3
InChIKeyHMHGAAZSPNXMCQ-UHFFFAOYSA-N
XLogP1.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-phenylmethoxybutanoate?
The IUPAC name of ethyl 3-hydroxy-4-phenylmethoxybutanoate (CID 561536) is ethyl 3-hydroxy-4-phenylmethoxybutanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-phenylmethoxybutanoate?
The canonical SMILES for ethyl 3-hydroxy-4-phenylmethoxybutanoate is CCOC(=O)CC(O)COCc1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-4-phenylmethoxybutanoate?
The InChIKey is HMHGAAZSPNXMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-17-13(15)8-12(14)10-16-9-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-phenylmethoxybutanoate?
ethyl 3-hydroxy-4-phenylmethoxybutanoate has a molecular weight of 238.28 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-phenylmethoxybutanoate is sourced from PubChem (CID 561536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).